REMARK Name = BDB050910 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.847 0.062 -1.234 0.00 0.00 +0.159 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.525 0.336 -0.491 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -0.606 0.156 -1.248 0.00 0.00 -0.302 N ATOM 4 H LIG 1 -0.538 0.080 -2.261 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 0.488 0.624 0.705 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 -1.958 0.351 -0.710 0.00 0.00 +0.163 C BRANCH 6 7 ATOM 7 C LIG 1 -2.909 -0.246 -1.772 0.00 0.00 +0.236 C ATOM 8 N LIG 1 -4.171 -0.709 -1.393 0.00 0.00 -0.300 N ATOM 9 C LIG 1 -4.415 -1.289 -0.068 0.00 0.00 +0.108 C ATOM 10 C LIG 1 -5.894 -1.332 0.304 0.00 0.00 +0.019 C ATOM 11 C LIG 1 -6.738 -1.955 -0.800 0.00 0.00 +0.003 C ATOM 12 C LIG 1 -6.496 -1.223 -2.114 0.00 0.00 +0.019 C ATOM 13 C LIG 1 -5.015 -1.221 -2.473 0.00 0.00 +0.108 C ATOM 14 O LIG 1 -2.552 -0.242 -2.960 0.00 0.00 -0.274 OA ENDBRANCH 6 7 BRANCH 6 15 ATOM 15 C LIG 1 -2.266 1.849 -0.517 0.00 0.00 +0.067 C BRANCH 15 16 ATOM 16 C LIG 1 -3.370 2.115 0.479 0.00 0.00 -0.045 A ATOM 17 C LIG 1 -3.112 2.021 1.854 0.00 0.00 +0.004 A ATOM 18 C LIG 1 -4.130 2.259 2.780 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -5.409 2.594 2.341 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -5.675 2.691 0.976 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -4.661 2.451 0.047 0.00 0.00 +0.004 A ENDBRANCH 15 16 ENDBRANCH 6 15 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 22 ATOM 22 N LIG 1 2.918 0.776 -0.550 0.00 0.00 -0.303 N ATOM 23 H LIG 1 2.975 0.614 0.450 0.00 0.00 +0.149 HD ATOM 24 C LIG 1 3.307 2.026 -0.985 0.00 0.00 +0.231 C ATOM 25 O LIG 1 2.933 2.516 -2.051 0.00 0.00 -0.274 OA BRANCH 24 26 ATOM 26 C LIG 1 4.234 2.769 -0.009 0.00 0.00 +0.141 C ATOM 27 N LIG 1 4.901 3.904 -0.691 0.00 0.00 -0.303 NA ATOM 28 H LIG 1 4.359 4.118 -1.536 0.00 0.00 +0.123 HD ATOM 29 C LIG 1 4.903 5.055 0.223 0.00 0.00 +0.057 C ATOM 30 C LIG 1 4.287 4.574 1.541 0.00 0.00 +0.008 C ATOM 31 C LIG 1 3.494 5.646 2.296 0.00 0.00 +0.005 C ATOM 32 C LIG 1 4.115 7.022 2.090 0.00 0.00 +0.000 C ATOM 33 C LIG 1 4.120 7.434 0.615 0.00 0.00 +0.002 C ATOM 34 C LIG 1 4.147 6.253 -0.358 0.00 0.00 +0.019 C ATOM 35 C LIG 1 3.443 3.376 1.138 0.00 0.00 +0.033 C ENDBRANCH 24 26 ENDBRANCH 1 22 BRANCH 1 36 ATOM 36 C LIG 1 2.121 -1.447 -1.331 0.00 0.00 +0.032 C BRANCH 36 37 ATOM 37 C LIG 1 2.271 -2.152 0.025 0.00 0.00 +0.004 C BRANCH 37 38 ATOM 38 C LIG 1 2.557 -3.655 -0.097 0.00 0.00 +0.015 C BRANCH 38 39 ATOM 39 C LIG 1 1.330 -4.465 -0.550 0.00 0.00 +0.084 C BRANCH 39 40 ATOM 40 N LIG 1 1.594 -5.902 -0.751 0.00 0.00 -0.303 NA ATOM 41 C LIG 1 0.433 -6.529 -1.390 0.00 0.00 +0.105 C BRANCH 40 43 ATOM 42 C LIG 1 1.097 -6.630 1.637 0.00 0.00 +0.024 C ATOM 43 C LIG 1 2.073 -6.618 0.452 0.00 0.00 +0.050 C ATOM 44 C LIG 1 2.504 -8.057 0.126 0.00 0.00 +0.024 C ENDBRANCH 40 43 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 1 36 TORSDOF 13